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ENAMINE-ZINC03503927

 MMsINC code: MMs01478421
Type: Neutral
Formula: C14H17N3O2S2
SMILES:   s1c2c(nc1SCC(=O)NC(=O)NCC(C)C)cccc2
InChI:   InChI=1/C14H17N3O2S2/c1-9(2)7-15-13(19)17-12(18)8-20-14-16-10-5-3-4-6-11(10)21-14/h3-6,9H,7-8H2,1-2H3,(H2,15,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.8214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.441 g/mol  logS: -4.82498  SlogP: 2.8702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109364  Sterimol/B1: 2.4166  Sterimol/B2: 2.69949  Sterimol/B3: 3.5849
  Sterimol/B4: 5.58401  Sterimol/L: 20.5546 
 
 Surface and Volume Properties
  Accessible surface: 584.807  Positive charged surface: 339.238  Negative charged surface: 245.569  Volume: 292.125
  Hydrophobic surface: 372.865  Hydrophilic surface: 211.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.